Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
11.954061070000000 -7.9553390000000002E-002 -8.1197272500000004
6.5484415100000000 -10.001192390000000 8.1197272500000004
-5.5811853600000001 -10.243873920000000 -8.2246148199999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.451 14.451 14.273 90.244 89.756 86.391
In UNIT-cell, number of atoms: 2 6 total: 8
Inverse Matrix is:
5.5610945532628159E-002 2.7740412881523097E-002 -2.7515102943044878E-002
2.8709843324401072E-003 -4.8283425622638196E-002 -5.0502043628825002E-002
-4.1313180498618596E-002 4.1313173405157846E-002 -4.0013611560153609E-002
In SUPER-cell, number of atoms: 32 96 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 14 with 128 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps
['Ir', 'Cl']
elements: ['Ir', 'Cl']
counts: [32, 96]
solid atom IDs: 1:128
liquid atom IDs: 129:256
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 11366.172670
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 11255.716460
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 9081.433080
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 4156.796120
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 24286.814200
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 21059.184100
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 16737.296500
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 11961.646300
New scale = 1.07
==============================
Iteration 5
Current scale = 1.07
Pressure = 7011.978350
New scale = 1.08
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 6175.951760
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 1164.278350
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 7140.541303
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 3040.049278
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7598.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7606.6150375563211
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1149.451437
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7612.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7624.1463936012578
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1590.429020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3500.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3498.8813602360901
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 299.723184
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1518.986279
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -1363.748404
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -25.491110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 5985.258350
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 2552.105390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 916.469991
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 863.84 K
Uncertainty = 223.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 863.47275071554589 223.39127713228939
500 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 8786.261841
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 3604.284434
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 937.81 K
Uncertainty = 132.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 938.08463838768159 131.85013087798916
500 1 0 1
750 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 18303.533000
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 12897.299330
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 7353.819440
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 3047.023779
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 978.00 K
Uncertainty = 69.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 977.85274608648274 69.219242548521308
500 1 0 1
750 1 0 1
875 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5379.152550
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = -1186.326504
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -2756.578194
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -2288.403816
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 907.7430815493365
STD_LMP = 51.87495500067295
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.80790154
PBE_energy_eV_per_atom = -3.79337039
N_solid_PBE = 3
SEM_lammps_solid_PBE = 1.18949579e-03 eV/atom
SEM_PBE_solid = 2.80523523e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.82209911
PBE_energy_eV_per_atom = -3.80619984
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 2.56702613e-03 eV/atom
SEM_PBE_liquid = 3.08477243e-03 eV/atom
DH_LMP_raw_PBE = -0.01419757 eV/atom
DH_LMP_PBE = -0.00248286 eV/atom
DH_PBE = -0.00111474 eV/atom
STD_DH_LMP_PBE = 2.82922664e-03 eV/atom
STD_DH_PBE = 4.16955221e-03 eV/atom
COV_DH_PBE_LMP = 1.11228373e-05 (eV/atom)^2
Cp_solid_PBE = 3.28620781e-04 eV/atom/K
Cp_liquid_PBE = 3.74261823e-04 eV/atom/K
Cp_avg_PBE = 3.51441302e-04 eV/atom/K
DeltaT_PBE = -33.33 K
DH_raw_PBE = -0.01282945 eV/atom
MT_PBE = 407.55227069 K
STD_PBE = 1097.72625769 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 907.7430815493365
STD_LMP = 51.87495500067295
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.80790154
R2SCAN_energy_eV_per_atom = -17.98761753
N_solid_R2SCAN = 3
SEM_lammps_solid_R2SCAN = 1.18949579e-03 eV/atom
SEM_R2SCAN_solid = 3.66180962e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.82209911
R2SCAN_energy_eV_per_atom = -18.00282531
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 2.56702613e-03 eV/atom
SEM_R2SCAN_liquid = 5.90115378e-03 eV/atom
DH_LMP_raw_R2SCAN = -0.01419757 eV/atom
DH_LMP_R2SCAN = -0.00248286 eV/atom
DH_R2SCAN = -0.00349306 eV/atom
STD_DH_LMP_R2SCAN = 2.82922664e-03 eV/atom
STD_DH_R2SCAN = 6.94495973e-03 eV/atom
COV_DH_R2SCAN_LMP = 1.17220593e-05 (eV/atom)^2
Cp_solid_R2SCAN = 3.28620781e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.74261823e-04 eV/atom/K
Cp_avg_R2SCAN = 3.51441302e-04 eV/atom/K
DeltaT_R2SCAN = -33.33 K
DH_raw_R2SCAN = -0.01520777 eV/atom
MT_R2SCAN = 1277.07496280 K
STD_R2SCAN = 2039.94592550 K
=== DFT corrections end ===
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 3 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 860.99 K
Uncertainty = 1932.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 860.98707700000011 1928.6745906800193
500 1 0 1
750 1 0 1
875 1 3 4
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 5341.238870
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -890.445817
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 2425.113400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3554.652837
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
-----------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 1 | 3 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 884.27 K
Uncertainty = 83.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 884.38905404398952 83.042467933976127
500 1 0 1
750 4 0 4
875 1 3 4
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 884.38905404398952 83.042467933976127
possibilities:
current fit
1 884.00364870472993 83.584633164201819
possibilities:
500.00000000000000 2 0 2
1 888.46757032187020 75.181679595140125
750.00000000000000 8 0 8
1 910.75239963495346 55.354507115050822
750.00000000000000 5 3 8
1 809.12383150000005 1571.3315594992102
875.00000000000000 2 6 8
1 844.29214657712055 84.174948221207572
875.00000000000000 5 3 8
1 943.05767312821854 63.586676740659179
1000.0000000000000 4 4 8
1 904.06448075458616 100.82388205228597
1000.0000000000000 2 6 8
1 860.67726006392570 60.873345322574338
1125.0000000000000 0 8 8
1 874.94525988108876 60.926847923202317
1125.0000000000000 2 6 8
1 923.94261250000000 1861.3433695125773
1250.0000000000000 0 2 2
1 882.24276851137859 73.416229485693322
1250.0000000000000 0 2 2
1 882.42753291446252 73.826999091107680
1500.0000000000000 0 2 2
1 883.69097853696439 75.122643377980069
1500.0000000000000 0 2 2
1 883.74504263838844 75.080419189998906
2000.0000000000000 0 2 2
1 883.74942246597413 76.730245509720262
625.00000000000000 4 0 4
1 897.96460838442101 61.061204922919096
812.50000000000000 2 2 4
1 861.70408132666751 87.920125661247496
937.50000000000000 1 3 4
1 866.34056956769825 73.283185212804440
1062.5000000000000 1 3 4
1 882.47899951312547 82.642949542579245
1187.5000000000000 0 4 4
1 877.65794938578824 61.960701768663974
1375.0000000000000 0 4 4
1 881.93455335456622 63.815921756870765
1750.0000000000000 0 4 4
1 884.07421369396536 67.027541774907647
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 2 MD duplicate(s) at 1250.0000000000000 K
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 2
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3678.088270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 4 | 0 | 4
875 | 1 | 3 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 882.17 K
Uncertainty = 74.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 882.06018775164466 73.677792720493102
500 1 0 1
750 4 0 4
875 1 3 4
1000 2 2 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 882.06018775164466 73.677792720493102
possibilities:
current fit
1 882.26322816090544 73.892805434151299
possibilities:
500.00000000000000 2 0 2
1 884.97945449376118 68.992022036335769
750.00000000000000 8 0 8
1 907.83722605910611 52.012376797534237
750.00000000000000 5 3 8
1 727.27988027470349 259.72702804252248
875.00000000000000 2 6 8
1 845.75083304285351 73.925498104666573
875.00000000000000 5 3 8
1 937.63476197639750 55.632804593422591
1000.0000000000000 4 4 8
1 901.73575201712106 82.986582177248394
1000.0000000000000 2 6 8
1 860.97676558401872 58.730214123942822
1125.0000000000000 0 8 8
1 874.80158953546390 58.996638684119276
1125.0000000000000 2 6 8
1 888.17717549544273 176.44641270731606
1250.0000000000000 0 4 4
1 880.14804837833196 65.118197707023612
1250.0000000000000 0 4 4
1 880.32399977868317 65.157767988914074
1500.0000000000000 0 2 2
1 882.19521456512837 69.685517769124885
1500.0000000000000 0 2 2
1 881.53440631382614 69.532906243671007
2000.0000000000000 0 2 2
1 882.29373984305198 70.599635885307222
625.00000000000000 4 0 4
1 894.81912419596529 57.826978810161712
812.50000000000000 2 2 4
1 858.79675538721142 73.928569354847127
937.50000000000000 1 3 4
1 866.89637454364788 67.555217118648429
1062.5000000000000 1 3 4
1 883.10600153888788 75.754413472086583
1187.5000000000000 0 4 4
1 877.46042583908616 59.586445555674835
1375.0000000000000 0 4 4
1 881.15351015215856 61.706640824575210
1750.0000000000000 0 4 4
1 882.94568129116089 63.966934312045233
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 8 MD duplicate(s) at 750.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
750, 750, 8
Adaptive temp step = 100
750
Start running job (temp, id) 750 1400 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1199.225490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6473.245280
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 1348.063003
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1600 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -1200.868040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1700 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1742.603282
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 8 | 0 | 8
875 | 1 | 3 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 908.06 K
Uncertainty = 52.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 907.77480437673660 52.329470490283441
500 1 0 1
750 8 0 8
875 1 3 4
1000 2 2 4
1125 0 4 4
1250 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 907.77480437673660 52.329470490283441
possibilities:
current fit
1 907.62866482413699 52.125914808101761
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -3.796935 0.127869 993.117937 30.821924 -735.926247 -0.00000437 down 2.210e-06 P1 (1)
1000/2 -3.801230 0.127964 993.852684 30.895685 -3122.244209 -0.00000418 down 5.900e-07 P1 (1)
1000/3 -3.799758 0.129180 1003.300901 30.315124 -1213.463642 -0.00000240 down 5.520e-06 P1 (1)
1000/4 -3.782883 0.129127 1002.885801 30.830274 -2288.979700 -0.00000202 down 5.140e-06 P1 (1)
1125/1 -3.746112 0.144932 1125.638990 31.300589 -824.429111 -0.00000048 down 9.930e-06 P1 (1)
1125/2 -3.779586 0.146609 1138.663665 30.678181 69.284267 -0.00000452 down 7.490e-06 P1 (1)
1125/3 -3.753463 0.143513 1114.621835 31.922074 -56.951172 -0.00000527 down 7.560e-06 P1 (1)
1125/4 -3.754590 0.144854 1125.033070 31.317601 101.248242 -0.00000332 down 6.720e-06 P1 (1)
1250/1 -3.705128 0.161492 1254.255850 31.965374 1681.172670 0.00000108 up 2.290e-05 P1 (1)
1250/2 -3.731817 0.160783 1248.746120 32.160404 657.107007 -0.00000451 down 2.200e-05 P1 (1)
1500/1 -3.640011 0.194686 1512.063880 33.068351 5209.086945 -0.00000142 down 1.540e-05 P1 (1)
2000/1 -3.518147 0.252110 1958.056810 34.800310 8519.412351 0.00000033 up 9.300e-05 P1 (1)
500/1 -4.024673 0.064105 497.882608 24.843205 -2205.439596 -0.00000020 down 1.580e-09 P1 (1)
750/1 -3.967015 0.097798 759.563648 24.998239 2872.541035 -0.00000777 down 1.570e-08 P1 (1)
750/2 -3.940506 0.095862 744.525807 25.224664 3488.961470 -0.00000220 down 6.660e-07 P1 (1)
750/3 -3.958323 0.096857 752.256841 24.924234 3931.735543 -0.00000700 down 3.280e-07 P1 (1)
750/4 -3.945774 0.096545 749.834999 25.125928 4915.704886 -0.00000350 down 5.030e-08 P1 (1)
750/5 -3.951085 0.096714 751.143247 25.154008 3621.185714 -0.00000365 down 9.370e-08 P1 (1)
750/6 -3.936037 0.096439 749.012446 25.264582 2954.758528 -0.00000507 down 2.130e-07 P1 (1)
750/7 -3.910320 0.096678 750.866477 26.499365 1377.838731 -0.00000323 down 1.800e-07 P1 (1)
750/8 -3.895388 0.097352 756.099893 26.678592 -222.387886 -0.00000302 down 3.970e-07 P1 (1)
875/1 -3.840101 0.112065 870.368582 29.210580 862.496900 -0.00000091 down 6.900e-07 P1 (1)
875/2 -3.845004 0.111856 868.748003 29.209111 -2072.773738 -0.00000314 down 6.960e-06 P1 (1)
875/3 -3.833244 0.112898 876.842947 28.909371 -104.980744 -0.00000268 down 3.740e-06 P1 (1)
875/4 -3.835326 0.113145 878.762811 29.335652 142.150431 -0.00000333 down 5.020e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 8 | 0 | 8
875 | 1 | 3 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 907.74 K
Uncertainty = 51.87 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/129b5267-e68b-4e84-abdd-9c162411ce80/Ir2Cl6/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 67
Total wall time = 2:30:10
Total seconds = 9010
Total GPU hours = 2.50
====================================
Ir2 Cl6 1.0 5.9989762600000001 0.0005026700000000 -1.0018549600000000 -3.2522750299999998 5.0408755599999999 -1.0018549600000000 0.0438914500000000 0.0805587300000000 6.1160173300000000 Ir Cl 2 6 direct 0.1666300700000000 0.8333699300000000 -0.0000000000000000 Ir 0.8333699300000000 0.1666300700000000 0.0000000000000000 Ir 0.9225438700000000 0.5706730900000000 0.2232867300000000 Cl 0.4293269100000000 0.0774561300000000 0.7767132700000000 Cl 0.7810640599999999 0.7810640599999999 0.7761277000000000 Cl 0.2189359400000000 0.2189359400000000 0.2238723000000000 Cl 0.5706730900000000 0.9225438700000000 0.2232867300000000 Cl 0.0774561300000000 0.4293269100000000 0.7767132700000000 Cl
No output files have been received yet.